{"id":17872777,"url":"https://github.com/nicorenaud/pyband","last_synced_at":"2025-04-02T23:41:14.218Z","repository":{"id":71806780,"uuid":"78659915","full_name":"NicoRenaud/pyBand","owner":"NicoRenaud","description":"Band structure calculations for large systems","archived":false,"fork":false,"pushed_at":"2018-01-05T10:28:10.000Z","size":425,"stargazers_count":1,"open_issues_count":0,"forks_count":1,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-02-15T14:59:26.795Z","etag":null,"topics":["band-structure","extended-huckel","solid-state-physics"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/NicoRenaud.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2017-01-11T16:59:00.000Z","updated_at":"2024-03-30T15:08:09.000Z","dependencies_parsed_at":"2023-04-08T22:00:44.734Z","dependency_job_id":null,"html_url":"https://github.com/NicoRenaud/pyBand","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/NicoRenaud%2FpyBand","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/NicoRenaud%2FpyBand/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/NicoRenaud%2FpyBand/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/NicoRenaud%2FpyBand/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/NicoRenaud","download_url":"https://codeload.github.com/NicoRenaud/pyBand/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":246911496,"owners_count":20853654,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["band-structure","extended-huckel","solid-state-physics"],"created_at":"2024-10-28T10:46:22.395Z","updated_at":"2025-04-02T23:41:14.194Z","avatar_url":"https://github.com/NicoRenaud.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# pyBand\n\nBand Structure Calculations with Extended Huckel\n\n## Installation\n\nTo install pyBand, clone the repository in a local folder and cd into it\nThen use pip to install the module\n\n```\npip install ./\n```\n\n## Example : graphene\n\nTo compute the band structure of graphene you need two files. An input file describing the system and the K-points you want and anotherfile containing the Huckel parameters. The input file here looks like\n\n```\nTITLE graphene\n\nATOMS\nC\t0.0  0.00 \t0.00\t\t\t\t\t\nC   1.23 0.71   0.00\nEND\n\nLATTICE\n 1.23 -2.130422493309719 \n 1.23  2.130422493309719 \nEND\n\nKMESH 50\n\nBZPATH\n-0.66  0.33 0.\n0.00 0.00\t0.\n0.50 0.00 0.0\n-0.66  0.33 0.\nEND\n```\n\nWe here specify the atom types and positions, the lattice vectors, the number of k-points, and the path in Brillouin zone. To computation of the band structure is then done following\n\n```python\nimport pyBand\n\n# create the class instance\nbs = pyBand.BandStructure('graphene.in','parameters')\n\n# compute the electronic structure of the system\nbs.electronic_structure()\n\n# compute the bands\nbs.compute_bands()\n\n# pickle the results\nbs.pickle()\n\n# plot the bands\nbs.plot_bands()\n\n```\n\nThis will produce the following figure\n\n![bands](./example/bands.png)\n\n\n\n\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnicorenaud%2Fpyband","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fnicorenaud%2Fpyband","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnicorenaud%2Fpyband/lists"}